Materials Data on Sm10Se19 by Materials Project

Abstract

Sm10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of Sm–Se bond distances ranging from 2.98–3.13 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Sm–Se bond distances ranging from 3.00–3.19 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of Sm–Se bond distances ranging from 3.01–3.11 Å. There are six inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm5 trigonal bipyramids. In the second Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four Sm3+ and two equivalent Se+1.58- atoms. There are one shorter (2.58 Å) and one longer (2.85 Å) Se–Se bond lengths. In the third Se+1.58- site, Se+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm5 trigonal bipyramids. In the fourth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four equivalent Sm3+ atoms. In the fifth Se+1.58- site, Se+1.58- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Se+1.58- atoms. In the sixth Se+1.58- site, Se+1.58- is bonded to five Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm5 trigonal bipyramids.